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Receptor
PDB id Resolution Class Description Source Keywords
4BIE 2.36 Å EC: 2.7.11.25 CRYSTAL STRUCTURES OF ASK1-INHIBITOR COMPLEXES HOMO SAPIENS TRANSFERASE STRUCTURE BASED DESGIN
Ref.: CRYSTAL STRUCTURES OF ASK1-INHIBTOR COMPLEXES PROVI PLATFORM FOR STRUCTURE BASED DRUG DESIGN. PROTEIN SCI. V. 22 1071 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IE6 A:1942;
B:1943;
Valid;
Valid;
none;
none;
ic50 = 0.79 uM
336.432 C14 H16 N4 O2 S2 Cc1cc...
GOL B:1942;
A:1941;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6E2O 2.39 Å EC: 2.7.11.25 ASK1 KINASE DOMAIN COMPLEX WITH INHIBITOR HOMO SAPIENS PROTEIN KINASE INHIBITOR COMPLEX TRANSFERASE-INHIBITOR COM
Ref.: ASK1 CONTRIBUTES TO FIBROSIS AND DYSFUNCTION IN MOD KIDNEY DISEASE. J. CLIN. INVEST. V. 128 4485 2018
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5V24 ic50 = 400 nM 8V7 C14 H14 N6 O S CC(C)n1cnn....
2 5UOX ic50 = 5.012 nM 8GY C21 H23 N5 O3 C[C@H](CO)....
3 6E2O Ki = 0.32 nM S0L C23 H21 N7 O c1cc(cc(c1....
4 4BIB ic50 = 0.63 uM IEO C15 H16 N4 O2 c1cc(c2c(c....
5 4BF2 - STU C28 H26 N4 O3 C[C@@]12[C....
6 6E2N ic50 = 12.5 nM KK8 C22 H18 N6 O c1cc(cc(c1....
7 2CLQ - STU C28 H26 N4 O3 C[C@@]12[C....
8 4BIE ic50 = 0.79 uM IE6 C14 H16 N4 O2 S2 Cc1cc2c(cc....
9 6E2M ic50 = 2200 nM KK7 C15 H13 N5 O Cn1cnnc1c2....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5V24 ic50 = 400 nM 8V7 C14 H14 N6 O S CC(C)n1cnn....
2 5UOX ic50 = 5.012 nM 8GY C21 H23 N5 O3 C[C@H](CO)....
3 6E2O Ki = 0.32 nM S0L C23 H21 N7 O c1cc(cc(c1....
4 4BIB ic50 = 0.63 uM IEO C15 H16 N4 O2 c1cc(c2c(c....
5 4BF2 - STU C28 H26 N4 O3 C[C@@]12[C....
6 6E2N ic50 = 12.5 nM KK8 C22 H18 N6 O c1cc(cc(c1....
7 2CLQ - STU C28 H26 N4 O3 C[C@@]12[C....
8 4BIE ic50 = 0.79 uM IE6 C14 H16 N4 O2 S2 Cc1cc2c(cc....
9 6E2M ic50 = 2200 nM KK7 C15 H13 N5 O Cn1cnnc1c2....
10 4BHN ic50 = 13 nM BH9 C21 H21 N5 O CC(C)(C)c1....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5V24 ic50 = 400 nM 8V7 C14 H14 N6 O S CC(C)n1cnn....
2 5UOX ic50 = 5.012 nM 8GY C21 H23 N5 O3 C[C@H](CO)....
3 6E2O Ki = 0.32 nM S0L C23 H21 N7 O c1cc(cc(c1....
4 4BIB ic50 = 0.63 uM IEO C15 H16 N4 O2 c1cc(c2c(c....
5 4BF2 - STU C28 H26 N4 O3 C[C@@]12[C....
6 6E2N ic50 = 12.5 nM KK8 C22 H18 N6 O c1cc(cc(c1....
7 2CLQ - STU C28 H26 N4 O3 C[C@@]12[C....
8 4BIE ic50 = 0.79 uM IE6 C14 H16 N4 O2 S2 Cc1cc2c(cc....
9 6E2M ic50 = 2200 nM KK7 C15 H13 N5 O Cn1cnnc1c2....
10 4BHN ic50 = 13 nM BH9 C21 H21 N5 O CC(C)(C)c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IE6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IE6 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6E2O; Ligand: S0L; Similar sites found with APoc: 452
This union binding pocket(no: 1) in the query (biounit: 6e2o.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
1 5KK4 44E None
2 1TLG GAL 1.6
3 3AKK ADP 1.69492
4 4GLW 0XT 1.69492
5 1S68 AMP 2.00803
6 3WVR AMP 2.0339
7 3K5I ADP 2.0339
8 3B6R CRN 2.0339
9 2QS8 MET 2.0339
10 3TDV GDP 2.37288
11 5C1P ADP 2.37288
12 2BMB PMM 2.37288
13 3F70 MLZ 2.37288
14 3P7N FMN 2.37288
15 3THR C2F 2.38908
16 4OUC 5ID 2.52101
17 6G34 5ID 2.52101
18 5K2M ADP 2.5641
19 3UDZ ADP 2.71186
20 1GSA ADP 2.71186
21 2VQD AP2 2.71186
22 3UN3 G16 2.71186
23 2IO8 ADP 2.71186
24 5WS9 OXL 2.71186
25 5KBF CMP 2.71186
26 6FL8 TIY 2.71186
27 6FL8 ADP 2.71186
28 1ZTH ADP 2.71318
29 1ZP9 ATP 2.71318
30 4ZGP ADP 2.73038
31 1I7L ATP 3.05085
32 4U98 ACP 3.05085
33 5VLQ ANP 3.05085
34 4UWH JXM 3.05085
35 4Y4V DAL 3.05085
36 3VKX T3 3.06513
37 4FE2 ADP 3.13725
38 4RI6 GSH 3.25581
39 5NC1 NAG 3.37553
40 1AUX AGS 3.38983
41 1U6R IOM 3.38983
42 1FUR MLT 3.38983
43 1PK8 ATP 3.38983
44 2YFO GLA 3.38983
45 2YFO GAL 3.38983
46 4PU5 ANP 3.38983
47 3DNT ATP 3.38983
48 5OLK DTP 3.38983
49 1U6R ADP 3.38983
50 5IM3 DTP 3.38983
51 1PD2 GSH 3.51759
52 1XDN ATP 3.61011
53 2QRD ADP 3.64964
54 5I35 ANP 3.72881
55 5MW8 ATP 3.72881
56 5VZ0 ADP 3.72881
57 5EXK 5AD 3.72881
58 2G50 PYR 3.72881
59 2VPQ ANP 3.72881
60 3A06 NDP 3.72881
61 5FCF GLY GLY GLY 3.7594
62 2XOC ADP 3.83142
63 4R78 AMP 4.0678
64 3S6X SIA GAL BGC 4.0678
65 1IHU AF3 4.0678
66 1IHU ADP 4.0678
67 5OFI 9TQ 4.09836
68 2AQX ATP 4.15225
69 4ZS4 ATP 4.23453
70 1TZD ADP 4.36364
71 2PUL ACP 4.40678
72 4OCV ANP 4.40678
73 5COU ATP 4.40678
74 1VRP IOM 4.40678
75 6BOX SAH 4.40678
76 1W2D ADP 4.5283
77 3PDT ADP 4.72727
78 4LRJ ANP 4.73373
79 3TII ANP 4.74576
80 3ETH ATP 4.74576
81 1VKF CIT 4.78723
82 1UPR 4IP 4.87805
83 5ZZO FLC 4.97512
84 2GQR ADP 5.06329
85 2IF8 ADP 5.08475
86 3VOT ADP 5.08475
87 3TY5 ATP 5.08475
88 4CC6 L5Y 5.08475
89 6EZ6 C5Z 5.08475
90 3TY5 ADP 5.08475
91 5AE9 OKO 5.08475
92 3SJK LYS PRO VAL LEU ARG THR ALA 5.26316
93 5OES ADP 5.42373
94 3HQP OXL 5.42373
95 3V4S ATP 5.42373
96 6CGD GNP 5.42373
97 4YKI GLY 5.46875
98 3ZJX BOG 5.53633
99 4WXJ GLU 5.57621
100 3I0O ADP 5.76271
101 4AVB CMP 5.76271
102 6EOM ALA LYS 5.76271
103 4UCI ADN 5.76271
104 3VPD ANP 6.04982
105 4XZ3 ACP 6.08696
106 2QK4 ATP 6.1017
107 1EHI ADP 6.1017
108 1KNM LAT 6.15385
109 4NFE BEN 6.32911
110 1IA9 ANP 6.42857
111 5YK1 ANP 6.44068
112 1SDW IYT 6.44068
113 3ORQ ADP 6.44068
114 6C1S EFV 6.44068
115 3RE4 TO1 6.58915
116 1OIJ AKG 6.77966
117 2PYW ADP 7.11864
118 5ZCT ANP 7.11864
119 1M0W ANP 7.11864
120 3W0O HY0 7.11864
121 3W0O ADP 7.11864
122 5TDF ADP 7.11864
123 4LI4 AMP 7.35294
124 3VPC ADP 7.44681
125 3VPB ADP 7.44681
126 5DZT AMP 7.45763
127 2QX0 PH2 7.54717
128 4O4F ATP 7.66129
129 4O4F IHP 7.66129
130 1B55 4IP 7.69231
131 5TT6 ATP 7.79661
132 1T36 ORN 7.79661
133 1T36 ADP 7.79661
134 1PVC ILE SER GLU VAL 7.79661
135 4JD0 1KH 7.96813
136 2XRH NIO 8
137 2CFM AMP 8.13559
138 5IDB BMA 8.4507
139 3X01 AMP 8.47458
140 4B1L FRU 8.48485
141 4XYM A12 8.69565
142 2HGS ADP 8.81356
143 5FI4 5XV 8.81356
144 5DXT 5H5 8.81356
145 3PN1 IVH 9.15254
146 4RDL FUC GAL NDG FUC 9.15254
147 2UYN 2KT 9.30233
148 3KDM TES 9.33333
149 4CYI ATP 9.49153
150 3AB4 THR 10.1124
151 5JIB OIA 10.5085
152 2UV4 AMP 10.5263
153 4LH7 1X8 10.8475
154 2BKK ADP 11.2426
155 1TQP ATP 11.3475
156 4WW7 AMP 11.4943
157 4DFU QUE 11.8644
158 3Q60 ATP 12.2034
159 5C4L 4XR 13.2203
160 4GYI ADP 13.5593
161 4AZW ATP 14.5763
162 5CKW ANP 15.2542
163 3HAV ATP 15.2542
164 4PZ6 GMP 15.5932
165 2GQS ADP 16.0338
166 4TVD BGC 16.6102
167 4OAV ACP 19.322
168 6AC9 ANP 19.322
169 4Y0X ADP 20
170 2PZI AXX 20
171 4O1P ANP 21.3559
172 4IJP 1EH 21.3559
173 2YW2 ATP 21.6949
174 4IX4 ADP 23.3898
175 6GZD LCI 25.0847
176 3VHE 42Q 25.4237
177 5M06 ADP 25.7246
178 4PNI KQQ 26.4407
179 4L9I 8PR 26.7797
180 5N87 N66 27.1186
181 4E1Z 0MX 27.1478
182 3HMO STU 27.4576
183 5OMY 9YE 27.6215
184 5GZ9 ANP 27.7966
185 5DMZ ADP 28.4746
186 4I94 ANP 28.8136
187 5EH0 5NW 29.0698
188 4Q5H ANP 30.4598
189 6BFN DL1 31.1864
190 3LXK MI1 31.1864
191 2PVN P63 31.25
192 5LPB ADP 31.8644
193 4OH4 ANP 31.8644
194 5LPZ ADP 31.8644
195 4XH0 ADP 31.8644
196 3PE2 E1B 32.0475
197 5YF9 NIO 32.1534
198 3KRL KRL 32.2034
199 5OKT 9XK 32.2034
200 4G17 0VN 32.2034
201 3FHR P4O 32.5424
202 5AWM ANP 32.8814
203 4WOV 3SM 32.8814
204 5C03 AGS 32.8814
205 2A19 ANP 33.0986
206 5KO1 6UY 33.2155
207 3TXO 07U 33.2203
208 4FL3 ANP 33.2203
209 2CSN CKI 33.2203
210 1O9U ADZ 33.5593
211 4KBA 1QM 33.5593
212 5W4W 9WG 33.5593
213 2WU6 DKI 33.5593
214 3F7Z 34O 33.8983
215 2B9J ADP 33.8983
216 2B9F ADP 33.8983
217 2B9H ADP 33.8983
218 3ZRM ZRM 33.8983
219 6BXI ANP 33.8983
220 5UIU 8CG 33.8983
221 2B9I ADP 33.8983
222 2QLU ADE 34.2373
223 4NM5 ADP 34.2373
224 3PTG 932 34.2373
225 3GC0 AMP 34.2373
226 3TTI KBI 34.2373
227 4IZY 1J2 34.2373
228 4M69 ANP 34.2373
229 2JLD AG1 34.2373
230 4WHZ 3NL 34.2373
231 4UX9 ANP 34.5763
232 4EUU BX7 34.5763
233 1PHK ATP 34.5763
234 6F3G CJN 34.9153
235 4AUA 4AU 34.9153
236 5EFQ ADP 34.9153
237 5EKO N17 34.9153
238 5HQ0 LZ9 34.9153
239 4UAL 3FV 34.9153
240 6GU6 1QK 34.9153
241 6G33 5ID 35.2542
242 5X8I SQZ 35.2542
243 4NST ADP 35.2542
244 4E93 GUI 35.2542
245 6GWR FEW 35.2542
246 4BFM ANP 35.2542
247 1Q8Y ADE 35.5932
248 4LOO SB4 35.5932
249 5MY8 RXZ 35.5932
250 3PP0 03Q 35.5932
251 4WNK 453 35.5932
252 1Q8Y ADP 35.5932
253 3SRV S19 35.7401
254 1V0O INR 35.7639
255 4F4P 0SB 35.8974
256 6FYV 3NG 35.9322
257 3V8S 0HD 35.9322
258 1OUK 084 35.9322
259 3CY2 MB9 36.2712
260 1CM8 ANP 36.2712
261 1K3A ACP 36.2712
262 3NW7 LGV 36.2712
263 4H3P ANP 36.6102
264 4H3Q ANP 36.6102
265 6ES0 BW8 36.6102
266 5BVE 4VG 36.6102
267 4QTB 38Z 36.6102
268 4F9C 0SX 36.6102
269 1BYG STU 36.6906
270 5U6C 7YS 36.9492
271 2F2U M77 37.2881
272 4AU8 Z3R 37.2881
273 6FYL 3NG 37.2881
274 3UIM ANP 37.2881
275 4JR7 GNP 37.2881
276 3PLS ANP 37.6271
277 5VCV 1N1 37.6271
278 1UNH IXM 37.6712
279 3O0G 3O0 37.6712
280 5Y80 IRE 37.9661
281 4CRL C1I 37.9661
282 6CMJ F6J 37.9661
283 2RIO ADP 38.3051
284 3GNI ATP 38.3051
285 5WNL STU 38.3051
286 2ZV2 609 38.6441
287 5HVJ ANP 38.6441
288 6A1G 9OL 38.6441
289 1OPK P16 38.6441
290 4Y93 746 38.6441
291 3KMW ATP 38.7454
292 5QIN J2V 38.9831
293 4Y8D 49J 38.9831
294 4CLI 5P8 38.9831
295 5ZTN CUR 39.322
296 3M2W L8I 39.661
297 4UXL 5P8 39.661
298 4BTK DTQ 39.661
299 4NFN 2KC 39.661
300 1Y57 MPZ 39.661
301 1JPA ANP 39.661
302 4G31 0WH 39.661
303 2OO8 RAJ 39.661
304 2H8H H8H 39.661
305 4P5Z Q7M 39.661
306 5JZJ AN2 40
307 3HZT J60 40
308 2YAB AMP 40
309 4YZN 4K5 40.0697
310 3DLS ADP 40.339
311 2XVD AS6 40.339
312 4OTH DRN 40.339
313 4AT3 LTI 40.339
314 4EWH T77 40.3636
315 3G5D 1N1 40.5594
316 6GIN IR2 40.678
317 3H9R TAK 40.678
318 4FF8 14S 40.678
319 3C1X CKK 40.678
320 5JFS 6K0 40.678
321 1XJD STU 40.678
322 5EOB 5QQ 40.678
323 1VJY 460 41.0169
324 5MJA 7O3 41.0169
325 4YZC STU 41.0169
326 3PVW QRX 41.0169
327 5UKL SIX 41.0169
328 4N70 2HX 41.0169
329 1U59 STU 41.115
330 5USZ SKE 41.1765
331 5FBN 5WF 41.3284
332 1IR3 ANP 41.3559
333 4FG8 ATP 41.3559
334 4U0I 0LI 41.3559
335 4XV1 904 41.4384
336 4DC2 ADE 41.6949
337 3KN5 ANP 41.6949
338 3ORK AGS 41.6949
339 5WO4 B7V 41.6949
340 5LI1 ANP 41.6949
341 3EKK GS2 41.6949
342 3BU5 ATP 41.6949
343 3MVH WFE 41.6949
344 4U44 3D9 41.8675
345 4A4X JUP 41.9355
346 5H2U 1N1 41.9476
347 5Y86 HRM 42.0339
348 5LI9 ACP 42.0339
349 2Z7R STU 42.0339
350 4TWP AXI 42.0664
351 3SXS PP2 42.1642
352 4CSV STI 42.1818
353 5LVP ATP 42.3729
354 3IGO ANP 42.3729
355 3RWP ABQ 42.3729
356 5TO8 7FM 42.5532
357 2OFV 242 42.5993
358 4BCN T9N 42.7119
359 2V7O DRN 42.7119
360 4CFU 2WC 42.7119
361 4BCQ TJF 42.7119
362 3C0G 3AM 42.7119
363 4BCM T7Z 42.7119
364 4GJ3 0XP 42.7119
365 5LMK 6ZK 42.7119
366 2WQN ADP 42.7119
367 2BPM 529 42.7119
368 2XMY CDK 42.7119
369 5JGA 6KC 42.7119
370 6GUE FB8 42.7119
371 2R5T ANP 42.7119
372 6C7Y ADP 43.007
373 4ASE AV9 43.0508
374 5IH9 6BF 43.0508
375 4WB6 ATP 43.0508
376 4AG8 AXI 43.0508
377 4WB7 ATP 43.0508
378 6CQF F97 43.0508
379 3AQV TAK 43.1159
380 6CZ3 FLJ 43.1818
381 5VC5 96M 43.2526
382 2HY0 306 43.3898
383 4YMJ 4EJ 43.3898
384 2VN9 GVD 43.3898
385 6GQM F8H 43.3898
386 3TKI S25 43.3898
387 5NKB 8ZT 43.3898
388 4L3L 5FI 43.3898
389 4CQE CQE 43.5252
390 2WEI VGG 43.554
391 3ALN ANP 43.7288
392 5TA6 79D 43.7288
393 4NW6 2NS 43.7288
394 2QCS ANP 43.7288
395 2J7T 274 43.7288
396 3FC2 IBI 43.7288
397 2VZ6 FEF 44.0678
398 3FHI ANP 44.0678
399 3RI1 3RH 44.0678
400 3E7O 35F 44.0678
401 2GU8 796 44.0678
402 1RE8 BD2 44.0678
403 2XK9 XK9 44.0678
404 6C0T EE4 44.0678
405 3IDB ANP 44.0678
406 2X2M X2M 44.0678
407 4USF 6UI 44.4068
408 4ONA UW1 44.4068
409 4WNP 3RJ 44.5993
410 4RFM 3P6 44.7368
411 1U5R ATP 44.7458
412 4K33 ACP 44.7458
413 3GC8 B45 44.7458
414 3VRY B43 44.7458
415 3LXN MI1 44.7458
416 4X7Q 3YR 44.8718
417 2Y6O 1N1 45.0172
418 2WEL K88 45.0847
419 1ZY5 ANP 45.0847
420 5HCY 60D 45.0847
421 2HK5 1BM 45.1852
422 4C2V YJA 45.2632
423 3BZ3 YAM 45.2899
424 2YAK OSV 45.9649
425 3GGF GVD 46.1017
426 4I6H 1C8 46.1017
427 5JKG 6LF 46.1017
428 4C2W ANP 46.2366
429 5ODT ADP 46.2898
430 2PVF ACP 46.4407
431 2F57 23D 46.4407
432 5UPK ANP 46.4407
433 5A6N U7E 46.6431
434 5L8L ADP 46.6667
435 5G1X ADP 46.6667
436 5EYK 5U5 46.7391
437 5XVG 8FX 46.7577
438 5LXM ADP 46.9965
439 4QMN DB8 47.1186
440 3GQI ACP 47.4576
441 5DBX ANP 47.4576
442 5UR1 YY9 47.4576
443 5DEY 59T 47.7966
444 4KS7 X4Z 47.9452
445 5AX9 4KT 48.1356
446 3SLS ANP 48.1356
447 5DH3 5BS 48.1356
448 3E8N VRA 48.1356
449 3E8N ATP 48.1356
450 5EW9 5VC 49.0775
451 3DAK ANP 49.3103
452 3E5A VX6 49.6269
Pocket No.: 2; Query (leader) PDB : 6E2O; Ligand: S0L; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 6e2o.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 5FUS DAO 2.09059
2 3VSV XYS 2.71186
3 4NZ6 DLY 3.05085
4 5F05 GSH 3.30189
5 1U1W 3HA 4.0678
6 6E8I PTR 4.73373
7 3E3U NVC 5.58376
8 3A76 SPD 6.25
9 5TPV TYD 7.18954
10 1CKM GTP 12.2034
11 1CBK ROI 13.125
12 3LQV ADE 28.2051
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